6-(methylamino)-4-(thian-4-ylmethyl)-1,4-oxazepan-5-one

C12H22N2O2S — CID 22985272

IUPAC6-(methylamino)-4-(thian-4-ylmethyl)-1,4-oxazepan-5-one
SMILESCNC1COCCN(CC2CCSCC2)C1=O
InChIInChI=1S/C12H22N2O2S/c1-13-11-9-16-5-4-14(12(11)15)8-10-2-6-17-7-3-10/h10-11,13H,2-9H2,1H3
InChIKeyKZIPDWZUAGHRTH-UHFFFAOYSA-N
MW258.39 g/mol
LogP0.58
Rot. Bonds3

About 6-(methylamino)-4-(thian-4-ylmethyl)-1,4-oxazepan-5-one

6-(methylamino)-4-(thian-4-ylmethyl)-1,4-oxazepan-5-one (PubChem CID 22985272) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 6-(methylamino)-4-(thian-4-ylmethyl)-1,4-oxazepan-5-one.

Molecular Properties

Compound Name6-(methylamino)-4-(thian-4-ylmethyl)-1,4-oxazepan-5-one
PubChem CID22985272
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name6-(methylamino)-4-(thian-4-ylmethyl)-1,4-oxazepan-5-one
SMILESCNC1COCCN(CC2CCSCC2)C1=O
InChIInChI=1S/C12H22N2O2S/c1-13-11-9-16-5-4-14(12(11)15)8-10-2-6-17-7-3-10/h10-11,13H,2-9H2,1H3
InChIKeyKZIPDWZUAGHRTH-UHFFFAOYSA-N
XLogP0.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(methylamino)-4-(thian-4-ylmethyl)-1,4-oxazepan-5-one?
The IUPAC name of 6-(methylamino)-4-(thian-4-ylmethyl)-1,4-oxazepan-5-one (CID 22985272) is 6-(methylamino)-4-(thian-4-ylmethyl)-1,4-oxazepan-5-one.
What is the SMILES notation for 6-(methylamino)-4-(thian-4-ylmethyl)-1,4-oxazepan-5-one?
The canonical SMILES for 6-(methylamino)-4-(thian-4-ylmethyl)-1,4-oxazepan-5-one is CNC1COCCN(CC2CCSCC2)C1=O.
What is the InChIKey of 6-(methylamino)-4-(thian-4-ylmethyl)-1,4-oxazepan-5-one?
The InChIKey is KZIPDWZUAGHRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-13-11-9-16-5-4-14(12(11)15)8-10-2-6-17-7-3-10/h10-11,13H,2-9H2,1H3.
What are the key properties of 6-(methylamino)-4-(thian-4-ylmethyl)-1,4-oxazepan-5-one?
6-(methylamino)-4-(thian-4-ylmethyl)-1,4-oxazepan-5-one has a molecular weight of 258.39 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylamino)-4-(thian-4-ylmethyl)-1,4-oxazepan-5-one is sourced from PubChem (CID 22985272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).